PYATB: An Efficient Python Package for Electronic Structure Calculations Using Ab Initio Tight-Binding Model

Abstract

We present PYATB, a Python package designed for computing band structures and related properties of materials using the ab initio tight-binding Hamiltonian. The Hamiltonian is directly obtained after conducting self-consistent calculations with first-principles packages using numerical atomic orbital (NAO) bases, such as ABACUS. The package comprises three modules: Bands, Geometric, and Optical. In the Bands module, one can calculate essential properties of band structures, including the partial density of states (PDOS), fat bands, Fermi surfaces, and Weyl/Dirac points. The band unfolding method is utilized to obtain the energy band spectra of a supercell by projecting the electronic structure of the supercell onto the Brillouin zone of the primitive cell. With the Geometric module, one can compute the Berry phase and Berry curvature-related quantities, such as electric polarization, Wilson loops, Chern numbers, and anomalous Hall conductivities. The Optical module offers a range of optical property calculations, including optical conductivity and nonlinear optical responses, such as shift current and Berry curvature dipole.

References in corpus (32)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Topological Insulators
• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Berry Phase Effects on Electronic Properties
• Topological Insulators in Three Dimensions
• Topological Insulators with Inversion Symmetry
• Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
• Discovery (theoretical prediction and experimental observation) of a large-gap topological-insulator class with spin-polarized single-Dirac-cone on the surface
• A topological Dirac insulator in a quantum spin Hall phase : Experimental observation of first strong topological insulator
• Maximally localized Wannier functions: Theory and applications
• WannierTools: An open-source software package for novel topological materials
• Type-II Weyl Semimetals
• Topological invariants of time-reversal-invariant band structures
• Topological Crystalline Insulators
• Wannier90 as a community code: new features and applications
• Topological nodal semimetals
• Extraordinary room-temperature photoluminescence in WS2 monolayers
• Quantum nonlinear Hall effect induced by Berry curvature dipole in time-reversal invariant materials
• Observation of the nonlinear Hall effect under time reversal symmetric conditions
• Valley-selective optical Stark effect in monolayer WS2
• Topological nature of nonlinear optical effects in solids
• Z2Pack: Numerical Implementation of Hybrid Wannier Centers for Identifying Topological Materials
• Spectral and Fermi surface properties from Wannier interpolation
• Unfolding first-principles band structures
• Drumhead Surface States and Topological Nodal-Line Fermions in TlTaSe2
• Ab initio calculation of the shift photocurrent by Wannier interpolation
• Gyrotropic effects in trigonal tellurium studied from first principles
• Quantum theory of the nonlinear Hall effect
• Mn-rich MnSb2Te4: A topological insulator with magnetic gap closing at high Curie temperatures of 45-50 K
• Unfolding method for the first-principles LCAO electronic structure calculations
• Reproducibility of Hybrid Density Functional Calculations for Equation-of-State Properties and Band Gaps

Cited by in corpus (3)

• High-Throughput Discovery of Kagome Materials in Transition Metal Oxide Monolayers
• Prediction of a layer nonlinear Hall effect in bilayer nonmagnetic or antiferromagnetic systems
• Accelerating discovery of infrared nonlinear optical materials with large shift current via high-throughput screening